[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate

C12H14N4O5S2 — CID 155662433

IUPAC[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C12H14N4O5S2/c1-23(19,20)21-4-6-2-7(11(18)14-6)8-3-13-12-10(15-8)16-9(17)5-22-12/h3,6-7H,2,4-5H2,1H3,(H,14,18)(H,15,16,17)/t6?,7-/m1/s1
InChIKeyOBTQXVAGNFDWPP-COBSHVIPSA-N
MW358.40 g/mol
LogP-0.53
Rot. Bonds4

About [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate

[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 155662433) has the molecular formula C12H14N4O5S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID155662433
Molecular FormulaC12H14N4O5S2
Molecular Weight358.40 g/mol
Exact Mass358.04
IUPAC Name[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C12H14N4O5S2/c1-23(19,20)21-4-6-2-7(11(18)14-6)8-3-13-12-10(15-8)16-9(17)5-22-12/h3,6-7H,2,4-5H2,1H3,(H,14,18)(H,15,16,17)/t6?,7-/m1/s1
InChIKeyOBTQXVAGNFDWPP-COBSHVIPSA-N
XLogP-0.53
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate (CID 155662433) is [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1.
What is the InChIKey of [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is OBTQXVAGNFDWPP-COBSHVIPSA-N. The full InChI is InChI=1S/C12H14N4O5S2/c1-23(19,20)21-4-6-2-7(11(18)14-6)8-3-13-12-10(15-8)16-9(17)5-22-12/h3,6-7H,2,4-5H2,1H3,(H,14,18)(H,15,16,17)/t6?,7-/m1/s1.
What are the key properties of [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate?
[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 358.40 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 155662433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).